Explicitly correlated coupled cluster F12 theory with single and double excitations

Noga, Jozef; Kedžuch, Stanislav; Šimunek, Ján; Ten‐no, Seiichiro

doi:10.1063/1.2907741

Cited by 108 publications

(65 citation statements)

References 68 publications

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“…This database was introduced in order to include larger molecules in the training and performance evaluation of density functionals, and it is based on a larger database from Grimme, called IsoL22 [131]. However, as some of the reference data in the original IsoL22 are questionable, we [94] recalculated the reference energy for six of the smallest molecules in Grimme's database by using the accurate CCSD(T)-F12a/aug-cc-pVDZ method [132][133][134][135][136], and collected the results in the IsoL6/11 set. Geometries for this set are taken from the original work of Grimme and co-workers [131] and are optimized at the B97-D/TZVP level [137,138].…”

Section: (A) the Primary Databasesmentioning

confidence: 99%

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

Peverati

Truhlar

2014

Phil. Trans. R. Soc. A.

694

808

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Kohn–Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange–correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading—as a long-range goal—to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed—building on earlier work of our group—a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.

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Section: (A) the Primary Databasesmentioning

confidence: 99%

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

Peverati

Truhlar

2014

Phil. Trans. R. Soc. A.

694

808

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“…23 More recently a full treatment has been described using oneparticle relaxation, and a complementary auxiliary basis, to evaluate many-particle integrals. 24,25 In addition, the implementation within the standard approximation ͑SA͒ has been extended to include a genuine Slater type germinal ͑STG͒ ͑vide infra͒ correlation factor ͓CCSD͑T͒-F12͔ with analytic evaluation of the resulting integrals. 25,26 A first full implementation, based on a computer generated parallel code, has been reported.…”

Section: Introductionmentioning

confidence: 99%

“…24,25 In addition, the implementation within the standard approximation ͑SA͒ has been extended to include a genuine Slater type germinal ͑STG͒ ͑vide infra͒ correlation factor ͓CCSD͑T͒-F12͔ with analytic evaluation of the resulting integrals. 25,26 A first full implementation, based on a computer generated parallel code, has been reported. 27 However, it does not account for the oneparticle basis set relaxation effects nor does it use analytic STG integrals.…”

Section: Introductionmentioning

confidence: 99%

Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods

Kahn

Noga

Ten‐no

2010

The Journal of Chemical Physics

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It is well known that the convergence of harmonic frequencies with respect to the basis set size in traditional correlated calculations is slow. We now report that the convergence of cubic and quartic force constants in traditional CCSD͑T͒ calculations on H 2 O with Dunning's cc-pVXZ family of basis sets is also frustratingly slow. As an alternative, we explore the performance of R12-based explicitly correlated methods at the CCSD͑T͒ level. Excellent convergence of harmonic frequencies and cubic force constants is provided by these explicitly correlated methods with R12-suited basis irrespective of the used standard approximation and/or the correlation factor. The Slater type geminal, however, outperforms the linear r 12 for quartic force constants and vibrational anharmonicity constants. The converged force constants from explicitly correlated CCSD͑T͒ calculations succeed in reproducing the fundamental frequencies of water molecule with spectroscopic accuracy after corrections for post-CCSD͑T͒ effects are made.

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“…For this work the B intermediate is calculated using approximation C [39,75]. Table I summarizes the meaning of the above indices.…”

Section: B Explicitly Correlated Mp2mentioning

confidence: 99%

Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

Grüneis

Shepherd

Alavi

et al. 2013

The Journal of Chemical Physics

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We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order Møller-Plesset perturbation theory (MP2). The convergence of the electronic correlation energy with respect to the one-electron basis set is investigated and compared to conventional MP2 theory in a finite homogeneous electron gas model. In addition to the widely used Slater-type geminal correlation factor, we also derive and investigate a novel correlation factor that we term Yukawa-Coulomb. The Yukawa-Coulomb correlation factor is motivated by analytic results for two electrons in a box and allows for a further improved convergence of the correlation energies with respect to the employed basis set. We find the combination of the infinitely delocalized plane waves and local short-ranged geminals provides a complementary, and rapidly convergent basis for the description of periodic wavefunctions. We hope that this approach will expand the scope of discrete wavefunction expansions in periodic systems.

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Explicitly correlated coupled cluster F12 theory with single and double excitations

Cited by 108 publications

References 68 publications

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods

Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

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